Tìm theo
Phosphoaminophosphonic Acid-Adenylate Ester
Thuốc Gốc
Small Molecule
CTHH: C10H17N6O12P3
PTK: 506.1963
5'-Adenylic acid, monoanhydride with imidodiphosphoric acid. An analog of ATP, in which the oxygen atom bridging the beta to the gamma phosphate is replaced by a nitrogen atom. It is a potent competitive inhibitor of soluble and membrane-bound mitochondrial ATPase and also inhibits ATP-dependent reactions of oxidative phosphorylation. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H17N6O12P3
Phân tử khối
506.1963
Monoisotopic mass
506.011729574
InChI
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1
InChI Key
InChIKey=PVKSNHVPLWYQGJ-FCIPNVEPSA-N
IUPAC Name
({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}amino)phosphonic acid
Traditional IUPAC Name
({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)aminophosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
4.17e+00 g/l
logP
-7.6
logS
-2.1
pKa (strongest acidic)
-7
pKa (Strongest Basic)
3.58
PSA
281.93 Å2
Refractivity
97.76 m3·mol-1
Polarizability
39.23 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
8
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04395
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=44462678
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507028
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=18134
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